data_global _chemical_name_mineral 'Babingtonite' loop_ _publ_author_name 'Tagai T' 'Joswig W' 'Fuess H' _journal_name_full 'Mineralogical Journal' _journal_volume 15 _journal_year 1990 _journal_page_first 8 _journal_page_last 18 _publ_section_title ; Neutron diffraction study of babingtonite at 80 K Note: T = 80 K ; _database_code_amcsd 0018508 _chemical_compound_source 'Yakuki mine, Japan' _chemical_formula_sum 'Ca2 Fe1.72 Mn.17 Mg.04 Al.07 Si5 H O15' _cell_length_a 7.497 _cell_length_b 12.225 _cell_length_c 6.710 _cell_angle_alpha 86.18 _cell_angle_beta 93.90 _cell_angle_gamma 112.27 _cell_volume 567.231 _exptl_crystal_density_diffrn 3.336 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca(l) 0.16040 0.94230 0.85770 1.00000 Ca(2) 0.28240 0.52010 0.69560 1.00000 Fe(l) 0.05020 0.64400 0.93920 0.79000 Mn(l) 0.05020 0.64400 0.93920 0.17000 Mg(l) 0.05020 0.64400 0.93920 0.04000 Fe(2) 0.18870 0.23530 0.81580 0.93000 Al(2) 0.18870 0.23530 0.81580 0.07000 Si(1) 0.76510 0.05320 0.65900 1.00000 Si(2) 0.85280 0.31330 0.57540 1.00000 Si(3) 0.63890 0.45510 0.79040 1.00000 Si(4) 0.72600 0.71340 0.69020 1.00000 Si(5) 0.50850 0.83560 0.89400 1.00000 H 0.21230 0.09560 0.52290 1.00000 O(1) 0.78910 0.98740 0.46640 1.00000 O(2) 0.95070 0.08030 0.81550 1.00000 O(3) 0.73750 0.17110 0.56380 1.00000 O(4) 0.02160 0.33820 0.75350 1.00000 O(5) 0.07030 0.62030 0.63390 1.00000 O(6) 0.69310 0.37070 0.62730 1.00000 O(7) 0.41520 0.38440 0.84190 1.00000 O(8) 0.79680 0.47530 0.97360 1.00000 O(9) 0.64300 0.56860 0.66210 1.00000 O(10) 0.88280 0.75530 0.87510 1.00000 O(11) 0.19960 0.22080 0.52190 1.00000 O(12) 0.53270 0.73690 0.74920 1.00000 O(13) 0.28860 0.79890 0.94350 1.00000 O(14) 0.33650 0.14240 0.91830 1.00000 O(15) 0.57360 0.96750 0.77410 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca(l) 0.00126 0.00057 0.00080 0.00031 0.00012 -0.00015 Ca(2) 0.00059 0.00080 0.00080 0.00030 0.00019 0.00014 Fe(l) 0.00112 0.00114 0.00124 0.00042 0.00010 -0.00007 Mn(l) 0.00112 0.00114 0.00124 0.00042 0.00010 -0.00007 Mg(l) 0.00112 0.00114 0.00124 0.00042 0.00010 -0.00007 Fe(2) 0.00059 0.00054 0.00048 0.00022 0.00007 0.00003 Al(2) 0.00059 0.00054 0.00048 0.00022 0.00007 0.00003 Si(1) 0.00075 0.00044 0.00050 0.00026 -0.00010 0.00010 Si(2) 0.00066 0.00039 0.00030 0.00024 -0.00010 -0.00010 Si(3) 0.00059 0.00044 0.00030 0.00018 0.00000 0.00000 Si(4) 0.00067 0.00037 0.00040 0.00021 0.00010 0.00010 Si(5) 0.00035 0.00042 0.00060 0.00009 0.00010 -0.00010 H 0.00380 0.00150 0.00190 0.00130 0.00050 0.00010 O(1) 0.00191 0.00077 0.00050 0.00061 0.00003 -0.00021 O(2) 0.00056 0.00078 0.00039 0.00019 -0.00015 -0.00001 O(3) 0.00109 0.00046 0.00090 0.00035 -0.00028 0.00000 O(4) 0.00061 0.00074 0.00047 0.00027 -0.00017 -0.00014 O(5) 0.00091 0.00086 0.00050 0.00050 0.00033 0.00027 O(6) 0.00066 0.00068 0.00061 0.00044 0.00005 -0.00007 O(7) 0.00054 0.00054 0.00067 0.00023 0.00026 0.00023 O(8) 0.00069 0.00075 0.00060 0.00046 -0.00008 -0.00015 O(9) 0.00064 0.00037 0.00090 0.00013 -0.00023 -0.00015 O(10) 0.00056 0.00068 0.00044 0.00021 0.00001 -0.00011 O(11) 0.00128 0.00067 0.00040 0.00036 0.00037 0.00018 O(12) 0.00072 0.00068 0.00051 0.00037 0.00008 -0.00018 O(13) 0.00061 0.00068 0.00110 0.00021 0.00028 -0.00010 O(14) 0.00095 0.00065 0.00053 0.00039 -0.00037 -0.00024 O(15) 0.00087 0.00051 0.00098 0.00030 0.00020 0.00029